2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5-fluorobenzoic acid

C11H10FN3O2S2 — CID 55242603

IUPAC2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5-fluorobenzoic acid
SMILESCN(C)c1nnc(Sc2ccc(F)cc2C(=O)O)s1
InChIInChI=1S/C11H10FN3O2S2/c1-15(2)10-13-14-11(19-10)18-8-4-3-6(12)5-7(8)9(16)17/h3-5H,1-2H3,(H,16,17)
InChIKeyDQCYJBVOCIDDLZ-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.59
Rot. Bonds4

About 2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5-fluorobenzoic acid

2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5-fluorobenzoic acid (PubChem CID 55242603) has the molecular formula C11H10FN3O2S2 and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5-fluorobenzoic acid
PubChem CID55242603
Molecular FormulaC11H10FN3O2S2
Molecular Weight299.35 g/mol
Exact Mass299.02
IUPAC Name2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5-fluorobenzoic acid
SMILESCN(C)c1nnc(Sc2ccc(F)cc2C(=O)O)s1
InChIInChI=1S/C11H10FN3O2S2/c1-15(2)10-13-14-11(19-10)18-8-4-3-6(12)5-7(8)9(16)17/h3-5H,1-2H3,(H,16,17)
InChIKeyDQCYJBVOCIDDLZ-UHFFFAOYSA-N
XLogP2.59
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5-fluorobenzoic acid?
The IUPAC name of 2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5-fluorobenzoic acid (CID 55242603) is 2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5-fluorobenzoic acid?
The canonical SMILES for 2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5-fluorobenzoic acid is CN(C)c1nnc(Sc2ccc(F)cc2C(=O)O)s1.
What is the InChIKey of 2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5-fluorobenzoic acid?
The InChIKey is DQCYJBVOCIDDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2S2/c1-15(2)10-13-14-11(19-10)18-8-4-3-6(12)5-7(8)9(16)17/h3-5H,1-2H3,(H,16,17).
What are the key properties of 2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5-fluorobenzoic acid?
2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5-fluorobenzoic acid has a molecular weight of 299.35 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5-fluorobenzoic acid is sourced from PubChem (CID 55242603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).